4-[[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]methylideneamino]carbamothioylamino]benzoic acid

Systemtic Name: 4-[[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]methylideneamino]carbamothioylamino]benzoic acid Openeye Name: 4-[[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyleneamino]carbamothioylamino]benzoic acid CAS Name: 4-[[[(2E)-2-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methylidene]hydrazinyl]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methylideneamino]carbamothioylamino]benzoic acid Traditional Name: 4-[[(E)-[1-(3,4-dimethylphenyl)-5-keto-3-methyl-2-pyrazolin-4-yl]methyleneamino]thiocarbamoylamino]benzoic acid Formula: C21H21N5O3S MolecularWeight: 423.48814

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C(=O)C(C(=N2)C)C=NNC(=S)NC3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=O)C(C(=N2)C)/C=N/NC(=S)NC3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C21H21N5O3S/c1-12-4-9-17(10-13(12)2)26-19(27)18(14(3)25-26)11-22-24-21(30)23-16-7-5-15(6-8-16)20(28)29/h4-11,18H,1-3H3,(H,28,29)(H2,23,24,30)/b22-11+